1-phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 231210
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: n1n(c(cc1c1cc(c(cc1C)C)C)N)c1ccccc1
• Canonical SMILES: Cc1cc(C)c(cc1c1nn(c(c1)N)c1ccccc1)C
• InChI: InChI=1S/C18H19N3/c1-12-9-14(3)16(10-13(12)2)17-11-18(19)21(20-17)15-7-5-4-6-8-15/h4-11H,19H2,1-3H3
• InChIKey: NJKZHIVNAOXSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-amine
• Synonyms: 2-Phenyl-5-(2,4,5-trimethyl-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03988517
• PubChem SID: 164287120
• PubChem CID: 2434766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8912287
• LogD (pH = 7.4): 4.89275
• Log P: 4.8927693
• Molar Refractivity: 88.2612 cm^3
• Polarizability: 34.915825 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.657

Product Information

• Purity: 95%